tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate

C23H22F3N3O3 — CID 168825643

IUPACtert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
SMILESC=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc12
InChIInChI=1S/C23H22F3N3O3/c1-5-17-15(13-29-21(30)32-22(2,3)4)12-18(20-19(17)27-10-11-28-20)14-6-8-16(9-7-14)31-23(24,25)26/h5-12H,1,13H2,2-4H3,(H,29,30)
InChIKeyJDEDIXBRICSULW-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate (PubChem CID 168825643) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
PubChem CID168825643
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Nametert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
SMILESC=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc12
InChIInChI=1S/C23H22F3N3O3/c1-5-17-15(13-29-21(30)32-22(2,3)4)12-18(20-19(17)27-10-11-28-20)14-6-8-16(9-7-14)31-23(24,25)26/h5-12H,1,13H2,2-4H3,(H,29,30)
InChIKeyJDEDIXBRICSULW-UHFFFAOYSA-N
XLogP5.86
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
tert-butyl N-[[7-(N'-hydroxycarbamimidoyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-6-yl]methyl]carbamate
CID 174081635
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 129185814
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
tert-butyl N-[[3-but-2-ynylsulfanyl-2-cyano-4-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905165
3-methyl-5-[(prop-2-enoylamino)methyl]-7-[4-(trifluoromethoxy)phenyl]benzimidazole-4-carboxamide
CID 168825222
tert-butyl N-[[4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-2-phenylmethoxy-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]carbamate
CID 168905080
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate (CID 168825643) is tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate is C=Cc1c(CNC(=O)OC(C)(C)C)cc(-c2ccc(OC(F)(F)F)cc2)c2nccnc12.
What is the InChIKey of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate?
The InChIKey is JDEDIXBRICSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-5-17-15(13-29-21(30)32-22(2,3)4)12-18(20-19(17)27-10-11-28-20)14-6-8-16(9-7-14)31-23(24,25)26/h5-12H,1,13H2,2-4H3,(H,29,30).
What are the key properties of tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate?
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate has a molecular weight of 445.44 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate is sourced from PubChem (CID 168825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).